LAMMPS (20 Sep 2010)
# LAMMPS input for coupling MD/Quantum

units		metal
dimension	3
atom_style	atomic
atom_modify	sort 0 0.0

lattice		diamond 5.43
Lattice spacing in x,y,z = 5.43 5.43 5.43
region		box block 0 1 0 1 0 1
create_box	1 box
Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
  1 by 2 by 2 processor grid
create_atoms	1 box
Created 8 atoms
mass		1 28.08

velocity	all create 300.0 87293 loop geom

fix		1 all nve
fix		2 all external

dump		1 all custom 1 dump.md id type x y z fx fy fz
thermo		1
run 10
Memory usage per processor = 1.25928 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300            0            0    0.2714463    1810.9378 
       1    298.22166            0            0   0.26983722    1800.2029 
       2    293.28391            0            0   0.26536944    1770.3964 
       3    286.18538            0            0   0.25894655    1727.5464 
       4    277.61578            0            0   0.25119259    1675.8164 
       5    267.33252            0            0   0.24188809    1613.7419 
       6    254.94703            0            0   0.23068143    1538.9774 
       7    240.91175            0            0   0.21798202     1454.254 
       8    226.27997            0            0   0.20474287    1365.9299 
       9    212.10594            0            0   0.19191791    1280.3689 
      10    199.27613            0            0   0.18030923    1202.9223 
Loop time of 79.8256 on 4 procs for 10 steps with 8 atoms

Pair  time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000365376 (0.000457718)
Outpt time (%) = 0.00169969 (0.00212925)
Other time (%) = 79.8236 (99.9974)

Nlocal:    2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    5 ave 5 max 5 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
